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COMGENEX-ZINC04904634

 MMsINC code: MMs01166759
Type: Neutral
Formula: C7H13NO2S
SMILES:   S1CC(NC1)C(OC(C)C)=O
InChI:   InChI=1/C7H13NO2S/c1-5(2)10-7(9)6-3-11-4-8-6/h5-6,8H,3-4H2,1-2H3/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.252 g/mol  logS: -1.26629  SlogP: 0.6005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116804  Sterimol/B1: 2.40834  Sterimol/B2: 2.71333  Sterimol/B3: 3.98221
  Sterimol/B4: 4.66255  Sterimol/L: 11.7378 
 
 Surface and Volume Properties
  Accessible surface: 374.987  Positive charged surface: 252.906  Negative charged surface: 122.081  Volume: 166.5
  Hydrophobic surface: 215.302  Hydrophilic surface: 159.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.